Crystallography Open Database

Information card for entry 7159924

Preview

Coordinates	7159924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H9 N3 O
Calculated formula	C16 H9 N3 O
SMILES	O=C(c1nc2c(nc1)ccc(c2)C#N)c1ccccc1
Title of publication	BPO-promoted [4 + 2] cyclization of enaminones and <i>o</i>-phenylenediamines to 2-acyl quinoxalines <i>via</i> a cascade transamination and C-H amination.
Authors of publication	Feng, Heng; Huo, Jie; Mu, Xiaonan; Zheng, Renhua; Geng, Xiao; Wang, Lei
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	20
Pages of publication	4067 - 4071
a	12.5878 ± 0.0004 Å
b	9.5702 ± 0.0003 Å
c	21.3754 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2575.05 ± 0.14 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293257 (current)	2024-07-05	cif/ Updating files of 7159924 Original log message: Adding full bibliography for 7159924.cif.	7159924.cif
291428	2024-05-01	cif/ Adding structures of 7159924 via cif-deposit CGI script.	7159924.cif